56693647 -OEChem-04242405183D 48 51 0 0 0 0 0 0 0999 V2000 -5.9924 -0.8349 -0.0230 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8654 0.2870 -1.5059 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8152 -1.8811 -1.5222 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 1.3746 -1.8161 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 -3.5324 -0.8724 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1564 1.7300 0.0750 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6440 -1.9334 -0.2521 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7353 2.3995 -0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3323 2.4122 1.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2385 3.8189 -1.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 3.8319 1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0546 4.5977 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7082 0.5087 -0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1354 -0.6894 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0149 0.5995 -0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1407 -0.1631 -0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2404 -0.7274 0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0933 -1.5395 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9277 -2.3823 -0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3339 -0.7473 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3141 0.5538 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4431 -0.7426 1.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2365 -2.1948 0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6301 -0.7825 0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4393 -0.1052 0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7394 -0.7775 2.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3999 -1.4803 0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8329 -0.7977 1.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7990 -0.8023 -0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7508 2.4285 -0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7889 1.8508 -1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0410 1.8711 1.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6263 2.4394 1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7188 3.7799 -1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9480 4.3435 -1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9060 4.3658 2.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8622 3.7893 0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0324 4.7688 0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3785 5.5814 -0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 -2.6785 -0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1819 -0.7352 -1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3603 1.6293 -0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6008 -0.7272 2.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2385 -3.2700 0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3441 0.4530 0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8971 -0.7889 3.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2746 -1.9996 1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8342 -0.8246 2.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 15 2 0 0 0 0 5 19 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 7 40 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 16 21 2 0 0 0 0 17 20 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 20 24 1 0 0 0 0 20 41 1 0 0 0 0 21 25 1 0 0 0 0 21 42 1 0 0 0 0 22 26 2 0 0 0 0 22 43 1 0 0 0 0 23 27 1 0 0 0 0 23 44 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 56693647 > 0.8 > 1 6 10 5 4 9 7 8 3 2 > 35 1 -0.34 13 0.11 14 0.08 15 0.47 16 0.09 17 0.03 18 0.09 19 0.54 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 1.16 3 -0.34 4 -0.57 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 6 -0.84 7 -0.54 8 0.37 9 0.37 > 4.2 > 8 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 6 16 18 21 23 25 27 rings 6 17 20 22 24 26 28 rings 6 6 8 9 10 11 12 rings 7 7 13 14 15 16 18 19 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0361138F00000001 > 102.9553 > 40.606 > 10165383 225 16964963817193344825 10670039 82 18265916696090811164 10688039 33 18187647981308879532 10906281 52 18188791482096890750 10930396 42 18046312428212610992 1100329 8 17834409187146651412 11045515 52 18411695457379716657 11578080 2 17630585852593247433 11796584 16 16370446657310566802 1200032 147 14636816845611702405 12156800 1 17828732124168754641 12160290 23 17833016869516318868 12166972 35 18129658729169783779 12236239 1 17775568632795643503 12422481 6 17545925579084904193 12516196 113 18411979173928591690 12553582 1 18267328523837623946 12788726 201 18188765033762116034 13004483 165 18339350882132771026 13134695 92 18337394941035808301 13140716 1 17762920043949341584 13544653 18 18408046191029637678 13583140 156 18119536689132639251 13690498 29 17767432105301141278 13692114 37 17334792885511777457 13782708 43 17313966237079936651 13911987 19 18263096533921554822 13965767 371 17341848554157220354 140371 6 18187943750274159814 14178342 30 18046918078561842482 14223421 5 18195535792380865474 14251757 17 17458060439480917703 14840074 17 18342182189241397174 15439362 3 18122896805573801941 17349148 13 18335427846008920082 17357779 13 18336546031937928775 17980427 23 17561092423024658369 1813 80 18200328670302239813 20511986 3 17917420987376397755 20600515 1 17968680249068922483 20642791 13 18190460459301803108 21285901 2 18113897135158880559 21641784 216 18116170912684359460 23175994 123 18187090572052894681 23558518 356 17902237710938155956 23559900 14 17385726919812068890 283562 15 18263926540656912890 3027735 51 18044096748066458723 3380486 145 18409735075065062779 350125 39 18411143494601407012 463206 1 18410291449466304103 5171179 24 18272357702734725505 5283173 99 17968650497988686629 57527585 103 17461474388630485419 59025328 239 18058427907741224381 6004065 56 18339353192767147539 6913067 236 18271233955075450650 70251023 43 18124886663552968595 7164475 11 18265902350256515806 7226269 152 17968657116512274833 81228 2 17899437306261688816 9709674 26 17980198578869186982 9981440 41 17839148868114040650 > 553.28 9.97 4.34 1.58 2.63 5.74 -0.5 -7.92 0.61 -1.14 0.3 1.48 0.05 0.11 > 1219.925 > 297 > 2 5 10 $$$$